*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 63 max.ocupied.N 6 total.electron 63.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.90000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7355.9506572991786 (Hartree) NormRD=76471.6554069089325 SCF= 2 Eeigen=-7296.1650744492154 (Hartree) NormRD=77588.9371256307641 SCF= 3 Eeigen=-7297.0369730044276 (Hartree) NormRD=77424.0053984680853 SCF= 4 Eeigen=-7553.3089680581106 (Hartree) NormRD=26319.8030937849835 SCF= 5 Eeigen=-7608.1316953353153 (Hartree) NormRD=8475.6266704236441 SCF= 6 Eeigen=-7158.2290035277647 (Hartree) NormRD=2931.3058064002230 SCF= 7 Eeigen=-6705.0555118759303 (Hartree) NormRD=949.7752288807242 SCF= 8 Eeigen=-6778.7455390159294 (Hartree) NormRD=326.2464983260223 SCF= 9 Eeigen=-6709.9659494394800 (Hartree) NormRD=115.1776295619403 SCF= 10 Eeigen=-6702.4384039804036 (Hartree) NormRD= 40.4243909117376 SCF= 11 Eeigen=-6692.9058321263647 (Hartree) NormRD= 14.2539052619457 SCF= 12 Eeigen=-6689.8173715785342 (Hartree) NormRD= 5.0229033500588 SCF= 13 Eeigen=-6687.2911747358285 (Hartree) NormRD= 1.7733930031323 SCF= 14 Eeigen=-6686.2509402832575 (Hartree) NormRD= 0.6262312720919 SCF= 15 Eeigen=-6685.5169241222056 (Hartree) NormRD= 0.2214100271487 SCF= 16 Eeigen=-6685.1752209292699 (Hartree) NormRD= 0.0783120726805 SCF= 17 Eeigen=-6684.9530442732930 (Hartree) NormRD= 0.0277222616682 SCF= 18 Eeigen=-6684.8412858318861 (Hartree) NormRD= 0.0098183342998 SCF= 19 Eeigen=-6684.7719165377730 (Hartree) NormRD= 0.0034796201387 SCF= 20 Eeigen=-6684.7351208814262 (Hartree) NormRD= 0.0012337543681 SCF= 21 Eeigen=-6684.7128881755762 (Hartree) NormRD= 0.0004376750745 SCF= 22 Eeigen=-6684.7006742878038 (Hartree) NormRD= 0.0001553301910 SCF= 23 Eeigen=-6684.6934050903283 (Hartree) NormRD= 0.0000551493939 SCF= 24 Eeigen=-6684.6893179722247 (Hartree) NormRD= 0.0000195874243 SCF= 25 Eeigen=-6684.6869066268828 (Hartree) NormRD= 0.0000069591488 SCF= 26 Eeigen=-6684.6855310501996 (Hartree) NormRD= 0.0000024731866 SCF= 27 Eeigen=-6684.6847236582780 (Hartree) NormRD= 0.0000008791581 SCF= 28 Eeigen=-6684.6842590932783 (Hartree) NormRD= 0.0000003125872 SCF= 29 Eeigen=-6684.6839870964541 (Hartree) NormRD= 0.0000001111621 SCF= 30 Eeigen=-6684.6838300919508 (Hartree) NormRD= 0.0000000395378 SCF= 31 Eeigen=-6684.6837386391207 (Hartree) NormRD= 0.0000000140646 SCF= 32 Eeigen=-6684.6836855143438 (Hartree) NormRD= 0.0000000050037 SCF= 33 Eeigen=-6684.6836546831719 (Hartree) NormRD= 0.0000000017803 SCF= 34 Eeigen=-6684.6836368031736 (Hartree) NormRD= 0.0000000006335 SCF= 35 Eeigen=-6684.6836264483854 (Hartree) NormRD= 0.0000000002254 SCF= 36 Eeigen=-6684.6836226549385 (Hartree) NormRD= 0.0000000001249 SCF= 37 Eeigen=-6684.6836220288587 (Hartree) NormRD= 0.0000000001109 SCF= 38 Eeigen=-6684.6836219553870 (Hartree) NormRD= 0.0000000001093 SCF= 39 Eeigen=-6684.6836219451461 (Hartree) NormRD= 0.0000000001091 SCF= 40 Eeigen=-6684.6836219349561 (Hartree) NormRD= 0.0000000001089 SCF= 41 Eeigen=-6684.6836219247498 (Hartree) NormRD= 0.0000000001087 SCF= 42 Eeigen=-6684.6836219145453 (Hartree) NormRD= 0.0000000001085 SCF= 43 Eeigen=-6684.6836219043671 (Hartree) NormRD= 0.0000000001082 SCF= 44 Eeigen=-6684.6836218941944 (Hartree) NormRD= 0.0000000001080 SCF= 45 Eeigen=-6684.6836218840563 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1769.7811867231690 n= 2 l= 0 -290.8600401536814 n= 2 l= 1 -259.9193951918754 n= 3 l= 0 -63.9463147720869 n= 3 l= 1 -54.3470263853132 n= 3 l= 2 -41.0043484800262 n= 4 l= 0 -12.6240934217762 n= 4 l= 1 -9.4617905774924 n= 4 l= 2 -4.9196577436570 n= 4 l= 3 -0.0426358182113 n= 5 l= 0 -1.5876298384923 n= 5 l= 1 -0.8353861547104 n= 6 l= 0 -0.0824946224931 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6684.6836218840563 Ekin = 11621.9611586426763 EHart = 4223.7263865078221 Exc = -235.2151956740483 Eec = -26441.9897959024565 Etot = Ekin + EHart + Exc + Eec Etot = -10831.5174464260072 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.58602745523988 l mu 0 1 -0.08372396973801 l mu 0 2 0.40995563147953 l mu 0 3 1.18749137025954 l mu 0 4 2.22553224594351 l mu 1 0 -0.83349531396760 l mu 1 1 0.05640228847883 l mu 1 2 0.59450061196384 l mu 1 3 1.41704678302933 l mu 1 4 2.49085977963846 l mu 2 0 -0.01362922266019 l mu 2 1 0.33715564283796 l mu 2 2 0.96569823870633 l mu 2 3 1.85069201084850 l mu 2 4 2.97450627743196 l mu 3 0 -0.03004082624586 l mu 3 1 0.33938850957358 l mu 3 2 0.87793176707954 l mu 3 3 1.66316563443388 l mu 3 4 2.71961622763859 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5